difenoconazole_RR_CONF27_gas

Title:	difenoconazole_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438563
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF27_gas
Cl	2.267427	1.205384	-2.069531
Cl	-7.162365	-0.381913	1.386040
O	3.247594	-1.326370	1.529000
O	3.998002	-0.029022	-0.110908
O	-2.180137	-0.994904	-1.628777
N	2.562174	2.231746	1.061683
N	1.304465	2.662529	0.918758
N	2.739467	4.097296	-0.036556
C	2.926034	-0.201289	0.754851
C	4.114072	-2.163061	0.769554
C	2.861564	0.990082	1.715281
C	4.384642	-1.327445	-0.491152
C	1.592985	-0.418863	0.038409
C	3.496490	-3.515529	0.486211
C	1.219889	0.172642	-1.165915
C	0.638584	-1.212029	0.674829
C	-0.044309	-0.022869	-1.706411
C	-0.624802	-1.418039	0.158329
C	-0.964363	-0.811604	-1.043057
C	3.404479	3.098153	0.479130
C	1.460019	3.780659	0.254081
C	-3.308282	-0.838441	-0.878459
C	-3.410115	0.114072	0.128016
C	-4.394139	-1.643537	-1.190171
C	-4.599174	0.250739	0.825338
C	-5.584649	-1.498825	-0.497918
C	-5.681687	-0.555477	0.512355
H	5.032983	-2.294641	1.350347
H	3.824577	1.077324	2.220955
H	2.095414	0.812047	2.468306
H	5.434189	-1.309942	-0.783476
H	3.793347	-1.686511	-1.343677
H	2.581226	-3.421571	-0.099082
H	3.260284	-4.043425	1.409549
H	4.195956	-4.135801	-0.076933
H	0.897885	-1.690296	1.609045
H	-0.315014	0.448829	-2.640931
H	-1.333912	-2.042669	0.685245
H	4.473536	2.955340	0.457322
H	0.619779	4.396354	-0.025731
H	-2.572628	0.755193	0.372056
H	-4.307017	-2.379519	-1.978305
H	-4.681111	0.992089	1.607926
H	-6.431413	-2.125492	-0.740790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.726387
Cl2	C27	1.727963
O3	C10	1.423936
O3	C9	1.403038
O4	C9	1.388643
O4	C12	1.407117
O5	C22	1.363880
O5	C19	1.361901
N6	C11	1.434766
N6	C20	1.341457
N6	N7	1.337099
N7	C21	1.310041
N8	C21	1.349710
N8	C20	1.306315
C9	C13	1.528937
C9	C11	1.531648
C10	C14	1.513559
C10	H28	1.095003
C10	C12	1.536503
C11	H29	1.091197
C11	H30	1.088912
C12	H31	1.089637
C12	H32	1.097888
C13	C15	1.392650
C13	C16	1.394641
C14	H34	1.089505
C14	H35	1.091385
C14	H33	1.090461
C15	C17	1.388725
C16	C18	1.380347
C16	H36	1.081081
C17	H37	1.081253
C17	C19	1.381536
C18	H38	1.081961
C18	C19	1.387946
C20	H39	1.078774
C21	H40	1.078600
C22	C24	1.387238
C22	C23	1.389476
C23	H41	1.082578
C23	C25	1.385207
C24	H42	1.081857
C24	C26	1.384727
C25	C27	1.385560
C25	H43	1.081091
C26	C27	1.385631
C26	H44	1.081068

Total SCF energy

	Value	Units
Total Energy	-2044.66583300	Eh
Nuclear Repulsion	2785.01544893	Eh
Electronic Energy	-4829.68128193	Eh
One Electron Energy	-8340.63096560	Eh
Two Electron Energy	3510.94968367	Eh
Potential Energy	-4083.39291902	Eh
Kinetic Energy	2038.72708602	Eh
Virial Ratio	2.00291297
Dispersion correction	-0.025992380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.66613	-21.62684	1.03929
y	-14.49452	12.71817	-1.77635
z	5.07249	-4.71480	0.35769
μ [Debye]			5.30955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.665833	Eh
Final Single Point Energy	-2044.69182538
Nuclear Repulsion	2785.01544893	Eh
Dispersion correction	-0.025992380	Eh

Report data

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